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(E)-3-[(3-(Trifluoromethyl)phenylimino)methyl] benzene-1,2-diol: X-ray and DFT calculated structures
Schiff bases phenol-imine X-ray crystal structure IR DFT
2010/10/18
The crystal structure of (E)-3-[(3-(Trifluoromethyl)phenylimino)- methyl]benzene-1,2-diol was determined using X-ray diffraction and the molecular structure was investigated with density functional th...
A theoretical study of the effects of polar substitution on the activation barriers for internal rotation around the C-N bond in p-substituted nitrosobenzenes: comparison of DFT and MP2 calculations
Para-substituted nitrosobenzenes C-N bond rotation polar substituent effect
2010/10/18
The activation barriers for internal rotation around the C-N bond in p-substituted nitrosobenzenes were calculated using the density functional theory (DFT) and second-order Møller-Plesset (MP2...
钒取代α-Keggin型杂多阴离子簇合物[PVnMo12－nO40](3＋n)－ (n＝1～3)氧化性能的DFT研究
杂多阴离子 α-Keggin型 钒取代效应 氧化性能 密度泛函理论(DFT)
2009/10/15
运用密度泛函理论的离散变分(DFT-DVM)方法, 通过理论计算和模拟, 将不同个数V取代的α-Keggin型磷钼杂多阴离子簇合物以及它们的各个异构体区分开来, 探讨了V的取代效应对所形成物种[PVnMo12－nO40](3＋n)－ (n＝1～3)的氧化活性的影响. 研究表明, 单钒取代的簇阴离子的氧化活性最高, 其次是二钒取代的物种, 三钒取代的物种活性最低. 将计算得到的结果与实验测得的还原电...